Installing with Docker

Installing with Docker#

The released Docker image can be found here. Below we assume that you have Docker installed on your system. Ensure Docker is running on your system by executing the following command in your terminal:

docker info

If Docker is running, this command will display detailed information about your Docker setup. If Docker is not running, you may see an error message, indicating that you need to start the Docker service.

Step 1: Pull the Docker image#

You can pull the Docker image for the latest VaSP package from its official GitHub container registry using the following command:

docker pull ghcr.io/kvslab/vasp:latest

You can verify that the image has been successfully added by checking the output of

docker image -ls

which should give you (not exactly the same but something very similar)

ghcr.io/kvslab/vasp   master       856878575721   2 months ago   8.87GB

Step 2: Run the Docker container#

After pulling the Docker image, you can run the container using the following command:

docker run -w /home/shared/ -v $PWD:/home/shared/ -it ghcr.io/kvslab/vasp:latest

The -w flag sets the working directory inside a Docker container. The -v flag is used to mount a volume. In this case, it mounts the current directory ($PWD—a shell variable that represents the present working directory) on your host machine to the /home/shared/ directory inside the Docker container. This allows you to share files between your host system and the Docker container. You may adjust /home/shared depending on your system and structure of the folders.

Step 3: Verify the installation#

You can verify that VaSP is installed correctly by running vasp commands, e.g.,

vasp-generate-mesh --help

Building our own docker image#

Instead of pulling the Docker image for software from GitHub, you can build it yourself using the provided Dockerfile. The Dockerfile can be found in the docker folder located in the root of the project repository.

To build the Docker image, open a terminal window and navigate to the docker folder of the project. Then, execute the following command:

docker build -t software .

This command will use the instructions in the Dockerfile to create a Docker image with the name software. Once the Docker image is built, you can run a container from it using the docker run command.